N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide

C29H35F2N5O3 — CID 165140366

IUPACN-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)CC1
InChIInChI=1S/C29H35F2N5O3/c1-34-11-13-35(14-12-34)29(39)32-17-26(37)36-18-22(30)16-25(36)28(38)33-27(20-5-3-2-4-6-20)21-9-10-23(19-7-8-19)24(31)15-21/h2-6,9-10,15,19,22,25,27H,7-8,11-14,16-18H2,1H3,(H,32,39)(H,33,38)/t22-,25+,27+/m1/s1
InChIKeyCJETYKRIKSWIDQ-PWMMPXSUSA-N
MW539.63 g/mol
LogP2.80
Rot. Bonds7

About N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide

N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide (PubChem CID 165140366) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
PubChem CID165140366
Molecular FormulaC29H35F2N5O3
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC NameN-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)CC1
InChIInChI=1S/C29H35F2N5O3/c1-34-11-13-35(14-12-34)29(39)32-17-26(37)36-18-22(30)16-25(36)28(38)33-27(20-5-3-2-4-6-20)21-9-10-23(19-7-8-19)24(31)15-21/h2-6,9-10,15,19,22,25,27H,7-8,11-14,16-18H2,1H3,(H,32,39)(H,33,38)/t22-,25+,27+/m1/s1
InChIKeyCJETYKRIKSWIDQ-PWMMPXSUSA-N
XLogP2.80
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
CID 165140631
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138496
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138406
N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138308
N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139338
N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138904
(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138633
methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate
CID 167188462
N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140172
(2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165138487
tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate
CID 170405071
(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165140057

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide (CID 165140366) is N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)CC1.
What is the InChIKey of N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is CJETYKRIKSWIDQ-PWMMPXSUSA-N. The full InChI is InChI=1S/C29H35F2N5O3/c1-34-11-13-35(14-12-34)29(39)32-17-26(37)36-18-22(30)16-25(36)28(38)33-27(20-5-3-2-4-6-20)21-9-10-23(19-7-8-19)24(31)15-21/h2-6,9-10,15,19,22,25,27H,7-8,11-14,16-18H2,1H3,(H,32,39)(H,33,38)/t22-,25+,27+/m1/s1.
What are the key properties of N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide?
N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 165140366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).